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EC number: 700-204-6 | CAS number: 1174627-68-9
Biodegradation in water and sediment: simulation tests
Administrative data
- Endpoint:
- biodegradation in water: simulation testing on ultimate degradation in surface water
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ISIDA Predictor. University of Strasbourg, 2020.
2. MODEL (incl. version number)
ISIDA Consensus - Persistence in Water medium classification model
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See test material section and QPRF
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF attached.
5. APPLICABILITY DOMAIN
See QPRF attached.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see QMRF).
- The model estimates the Environmental fate and pathways, biodegradation, Biodegradation in water and sediment (see also QPRF).
- See QPRF for reliability assessment.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
Materials and methods
- Principles of method if other than guideline:
- Detailed information on the model :
- F. Lunghini, G. Marcou, P. Azam, M.H. Enrici, E. Van Miert and A. Varnek, Publicly available QSPR models for
environmental media persistence, SAR QSAR Env. Res., 31 (7) (2020), pp. 493-510
- G. Marcou, D. Horvath, F. Bonachera, and A. Varnek, Laboratoire De Chemoinformatique UMR 7140 CNRS, University
of Strasbourg, Strasbourg, FR, 2019. Available at http://infochim.u-strasbg.fr/
- G. Marcou, D. Horvath, V. Solov’Ev, A. Arrault, P. Vayer, and A. Varnek, Interpretability of SAR/QSAR models of any
complexity by atomic contributions, Mol. Inf. 31 (2012), pp. 639–642. doi:10.1002/minf.201100136
This model uses fragments as molecular descriptors and multiple algorithms to derive a consensus estimation.
see field 'Justification for type of information'
Test material
- Reference substance name:
- methyl (2R)-4-(dimethylcarbamoyl)-2-methylbutanoate; methyl (2S)-4-(dimethylcarbamoyl)-2-methylbutanoate
- EC Number:
- 700-204-6
- Cas Number:
- 1174627-68-9
- Molecular formula:
- C9H17NO3
- IUPAC Name:
- methyl (2R)-4-(dimethylcarbamoyl)-2-methylbutanoate; methyl (2S)-4-(dimethylcarbamoyl)-2-methylbutanoate
- Test material form:
- liquid
Constituent 1
Results and discussion
Any other information on results incl. tables
The molecule is predicted as nP. Prediction is considered to be of Good reliability: the query compound is inside the AD of
14/20 individual models and the convergence of predictions (repartition of votes) is 100.00%.
Applicant's summary and conclusion
- Conclusions:
- The molecule is predicted as non persistent (nP).
Prediction is considered to be of Optimal reliability. - Executive summary:
methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate is predicted as non persistent in water
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